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Title: Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Abstract

Hybrid or “extended” symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT’s treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent charge embedding procedure. The present work presents a systematic study of how XSAPT interaction energies and energy components converge with respect to the choice of Gaussian basis set. Errors can be reduced in a systematic way using correlation-consistent basis sets, with aug-cc-pVTZ results converged within <0.1 kcal/mol. Similar (if slightly less systematic) behavior is obtained using Karlsruhe basis sets at much lower cost, and we introduce new versions with limited augmentation that are even more efficient. Pople-style basis sets, which are more efficient still, often afford good results if a large number of polarization functions are included. The dispersion models used in XSAPT afford much faster basis-set convergence as compared to the perturbative description of dispersion in conventional SAPT, meaning that “compromise” basis sets (such as jun-cc-pVDZ) are no longer required and benchmark-quality results can be obtained using triple-ζ basis sets. The use of diffuse functions proves to be essential, especially for the description of hydrogen bonds. As a result, the “δ(Hartree–Fock)” correction for high-ordermore » induction can be performed in double-ζ basis sets without significant loss of accuracy, leading to a mixed-basis approach that offers 4× speedup over the existing (cubic scaling) XSAPT approach.« less

Authors:
 [1]; ORCiD logo [1]
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  1. The Ohio State Univ., Columbus, OH (United States)
Publication Date:
Research Org.:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1903464
Grant/Contract Number:  
SC0008850
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 18; Journal Issue: 4; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Basis sets; Chemical calculations; Colloids; Interaction energies; Oligomers

Citation Formats

Gray, Montgomery, and Herbert, John M. Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost. United States: N. p., 2022. Web. doi:10.1021/acs.jctc.1c01302.
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Gray, Montgomery, & Herbert, John M. Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost. United States. https://doi.org/10.1021/acs.jctc.1c01302
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Gray, Montgomery, and Herbert, John M. Tue . "Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost". United States. https://doi.org/10.1021/acs.jctc.1c01302. https://www.osti.gov/servlets/purl/1903464.
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@article{osti_1903464,
title = {Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost},
author = {Gray, Montgomery and Herbert, John M.},
abstractNote = {Hybrid or “extended” symmetry-adapted perturbation theory (XSAPT) replaces traditional SAPT’s treatment of dispersion with better performing alternatives while at the same time extending two-body (dimer) SAPT to a many-body treatment of polarization using a self-consistent charge embedding procedure. The present work presents a systematic study of how XSAPT interaction energies and energy components converge with respect to the choice of Gaussian basis set. Errors can be reduced in a systematic way using correlation-consistent basis sets, with aug-cc-pVTZ results converged within <0.1 kcal/mol. Similar (if slightly less systematic) behavior is obtained using Karlsruhe basis sets at much lower cost, and we introduce new versions with limited augmentation that are even more efficient. Pople-style basis sets, which are more efficient still, often afford good results if a large number of polarization functions are included. The dispersion models used in XSAPT afford much faster basis-set convergence as compared to the perturbative description of dispersion in conventional SAPT, meaning that “compromise” basis sets (such as jun-cc-pVDZ) are no longer required and benchmark-quality results can be obtained using triple-ζ basis sets. The use of diffuse functions proves to be essential, especially for the description of hydrogen bonds. As a result, the “δ(Hartree–Fock)” correction for high-order induction can be performed in double-ζ basis sets without significant loss of accuracy, leading to a mixed-basis approach that offers 4× speedup over the existing (cubic scaling) XSAPT approach.},
doi = {10.1021/acs.jctc.1c01302},
journal = {Journal of Chemical Theory and Computation},
number = 4,
volume = 18,
place = {United States},
year = {Tue Mar 15 00:00:00 EDT 2022},
month = {Tue Mar 15 00:00:00 EDT 2022}
}
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The correlation energy in the random phase approximation: Intermolecular forces between closed‐shell systems
journal, November 1977

  • Szabo, Attila; Ostlund, Neil S.
  • The Journal of Chemical Physics, Vol. 67, Issue 10
  • DOI: 10.1063/1.434580

Uniqueness and basis set dependence of iterative Hirshfeld charges
journal, August 2007

Interactions between large molecules pose a puzzle for reference quantum mechanical methods
journal, June 2021

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
journal, April 2013

  • Řezáč, Jan; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 5
  • DOI: 10.1021/ct400057w

Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
journal, October 2014

  • Hapka, Michał; Rajchel, Łukasz; Modrzejewski, Marcin
  • The Journal of Chemical Physics, Vol. 141, Issue 13
  • DOI: 10.1063/1.4896608

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012

  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
  • DOI: 10.1021/ct200866d

Natural triple excitations in local coupled cluster calculations with pair natural orbitals
journal, October 2013

  • Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas
  • The Journal of Chemical Physics, Vol. 139, Issue 13
  • DOI: 10.1063/1.4821834

Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules
journal, February 2020

  • Nguyen, Brian D.; Chen, Guo P.; Agee, Matthew M.
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 4
  • DOI: 10.1021/acs.jctc.9b01176

Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
journal, April 1984

  • Frisch, Michael J.; Pople, John A.; Binkley, J. Stephen
  • The Journal of Chemical Physics, Vol. 80, Issue 7
  • DOI: 10.1063/1.447079

Determination of Structure and Properties of Molecular Crystals from First Principles
journal, October 2014

  • Szalewicz, Krzysztof
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar500275m

A standard grid for density functional calculations
journal, July 1993

Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
journal, June 2014

  • Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5003225

Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition
journal, September 2014

  • Parrish, Robert M.; Parker, Trent M.; Sherrill, C. David
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 10
  • DOI: 10.1021/ct500724p
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